scholarly journals Estimating and modeling charge transfer from the SAPT induction energy

2017 ◽  
Vol 38 (26) ◽  
pp. 2222-2231 ◽  
Author(s):  
Shi Deng ◽  
Qiantao Wang ◽  
Pengyu Ren
Keyword(s):  
Charge Transfer ◽  
Induction Energy

Electrostatics, Charge Transfer, and the Nature of the Halide-Water Hydrogen Bond

2020 ◽  
Author(s):  
John Herbert ◽  
Kevin Carter-Fenk
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Energy Surface ◽  
General Mechanism ◽  
Transfer Energy ◽  
Charge Transfer Energy ◽  
Conformational Preferences ◽  
Left And Right ◽  
Induction Energy ◽  
Water Hydrogen

Binary halide–water complexes X<sup>–</sup>(H<sub>2</sub>O) are examined by means of symmetry-adapted perturbation theory, using charge-constrained promolecular reference densities to extract a meaningful charge-transfer component from the induction energy. As is known, the X<sup>–</sup>(H<sub>2</sub>O) potential energy surface (for X = F, Cl, Br, or I) is characterized by symmetric left and right hydrogen bonds separated by a <i>C<sub>2v</sub></i>-symmetric saddle point, with a tunneling barrier height that is < 2 kcal/mol except in the case of F<sup>–</sup>(H<sub>2</sub>O). Our analysis demonstrates that the charge-transfer energy is correspondingly small (< 2 kcal/mol except for X = F), considerably smaller than the electrostatic interaction energy. Nevertheless, charge transfer plays a crucial role determining the conformational preferences of X<sup>–</sup>(H<sub>2</sub>O) and provides a driving force for the formation of quasi-linear X<sup>...</sup>H–O hydrogen bonds. Charge-transfer energies correlate well with measured O–H vibrational redshifts for both halide–water complexes as well as OH<sup>–</sup>(H<sub>2</sub>O) and NO<sub>2</sub><sup>–</sup>(H<sub>2</sub>O), providing some indication of a general mechanism. <br>

Electrostatics, Charge Transfer, and the Nature of the Halide-Water Hydrogen Bond

2020 ◽  
Author(s):  
John Herbert ◽  
Kevin Carter-Fenk
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Energy Surface ◽  
General Mechanism ◽  
Transfer Energy ◽  
Charge Transfer Energy ◽  
Conformational Preferences ◽  
Left And Right ◽  
Induction Energy ◽  
Water Hydrogen

Binary halide–water complexes X<sup>–</sup>(H<sub>2</sub>O) are examined by means of symmetry-adapted perturbation theory, using charge-constrained promolecular reference densities to extract a meaningful charge-transfer component from the induction energy. As is known, the X<sup>–</sup>(H<sub>2</sub>O) potential energy surface (for X = F, Cl, Br, or I) is characterized by symmetric left and right hydrogen bonds separated by a <i>C<sub>2v</sub></i>-symmetric saddle point, with a tunneling barrier height that is < 2 kcal/mol except in the case of F<sup>–</sup>(H<sub>2</sub>O). Our analysis demonstrates that the charge-transfer energy is correspondingly small (< 2 kcal/mol except for X = F), considerably smaller than the electrostatic interaction energy. Nevertheless, charge transfer plays a crucial role determining the conformational preferences of X<sup>–</sup>(H<sub>2</sub>O) and provides a driving force for the formation of quasi-linear X<sup>...</sup>H–O hydrogen bonds. Charge-transfer energies correlate well with measured O–H vibrational redshifts for both halide–water complexes as well as OH<sup>–</sup>(H<sub>2</sub>O) and NO<sub>2</sub><sup>–</sup>(H<sub>2</sub>O), providing some indication of a general mechanism. <br>

On the nature of the bonding in X-Be-O molecules (X = He, Ne, Ar)

1988 ◽  
Vol 53 (10) ◽  
pp. 2230-2238 ◽  
Author(s):  
Pavel Hobza ◽  
Paul von Ragué Schleyer
Keyword(s):  
Charge Transfer ◽  
Noble Gas ◽  
Basis Set ◽  
Basis Sets ◽  
Reverse Direction ◽  
Basis Set Superposition Error ◽  
Back Donation ◽  
Induction Energy ◽  
Extended Basis ◽  
Split Valence

The noble gas complexes, HeBeO, NeBeO, and ArBeO, discovered calculationally by Koch and Frenking, were reexamined at various theoretical levels. The results depended strongly on the size of the basis set but were insensitive to electron correlation corrections. The MP2 association energies of BeO with the noble gases, obtained with extended basis sets, were 4·80, 4·76, and 10·12 kcal/mol, respectively. The surprising stability of HeBeO (compared to NeBeO) is due to greater charge-transfer from He to BeO (donation) as well as to charge-transfer in the reverse direction (back donation). This compensates for the larger induction energy due to the greater polarizability of neon. The basis set superposition error is very large with split-valence basis sets; improvement of s and p function descriptions strongly reduces but does not completely eliminate this error.

Study of charge transfer in FeTi

1983 ◽  
Vol 41 ◽  
pp. 296-297
Author(s):  
J. Taft∅
Keyword(s):  
Charge Transfer ◽  
Charge Distribution ◽  
Electron Scattering ◽  
Periodic System ◽  
Electron Distribution ◽  
Scattering Amplitude ◽  
Transition Elements ◽  
Hartree Fock ◽  
Cscl Structure ◽  
The Right

It is well known that for reflections corresponding to large interplanar spacings (i.e., sin θ/λ small), the electron scattering amplitude, f, is sensitive to the ionicity and to the charge distribution around the atoms. We have used this in order to obtain information about the charge distribution in FeTi, which is a candidate for storage of hydrogen. Our goal is to study the changes in electron distribution in the presence of hydrogen, and also the ionicity of hydrogen in metals, but so far our study has been limited to pure FeTi. FeTi has the CsCl structure and thus Fe and Ti scatter with a phase difference of π into the 100-ref lections. Because Fe (Z = 26) is higher in the periodic system than Ti (Z = 22), an immediate “guess” would be that Fe has a larger scattering amplitude than Ti. However, relativistic Hartree-Fock calculations show that the opposite is the case for the 100-reflection. An explanation for this may be sought in the stronger localization of the d-electrons of the first row transition elements when moving to the right in the periodic table. The tabulated difference between fTi (100) and ffe (100) is small, however, and based on the values of the scattering amplitude for isolated atoms, the kinematical intensity of the 100-reflection is only 5.10-4 of the intensity of the 200-reflection.

Direct imaging of charge transfer

1996 ◽  
Vol 54 ◽  
pp. 680-681
Author(s):  
Yimei Zhu ◽  
J. Tafto
Keyword(s):  
Charge Transfer ◽  
Electron Diffraction ◽  
Scattering Amplitude ◽  
High Temperature Superconductors ◽  
Charge Carriers ◽  
Image Charge ◽  
Net Charge ◽  
Long Time ◽  
Electron Holes ◽  
First Time

The electron holes confined to the CuO2-plane are the charge carriers in high-temperature superconductors, and thus, the distribution of charge plays a key role in determining their superconducting properties. While it has been known for a long time that in principle, electron diffraction at low angles is very sensitive to charge transfer, we, for the first time, show that under a proper TEM imaging condition, it is possible to directly image charge in crystals with a large unit cell. We apply this new way of studying charge distribution to the technologically important Bi2Sr2Ca1Cu2O8+δ superconductors.Charged particles interact with the electrostatic potential, and thus, for small scattering angles, the incident particle sees a nuclei that is screened by the electron cloud. Hence, the scattering amplitude mainly is determined by the net charge of the ion. Comparing with the high Z neutral Bi atom, we note that the scattering amplitude of the hole or an electron is larger at small scattering angles. This is in stark contrast to the displacements which contribute negligibly to the electron diffraction pattern at small angles because of the short g-vectors.

Efficient and stable charge transfer channels for photocatalytic water splitting activity of CdS without sacrificial agents

2020 ◽  
Vol 8 (40) ◽  
pp. 20963-20969 ◽  
Author(s):  
Wei Chen ◽  
Guo-Bo Huang ◽  
Hao Song ◽  
Jian Zhang
Keyword(s):  
Charge Transfer ◽  
Water Splitting ◽  
Photocatalytic Water Splitting ◽  
Transfer Channel ◽  
Efficient Charge ◽  
Transfer Channels

An efficient charge transfer channel for improving the photocatalytic water splitting activity and durability of CdS without sacrificial agents.

Dynamic adjustment of emission from both singlets and triplets: the role of excited state conformation relaxation and charge transfer in phenothiazine derivates

2021 ◽  
Author(s):  
Weidong Qiu ◽  
Xinyi Cai ◽  
Mengke Li ◽  
Liangying Wang ◽  
Yanmei He ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Dynamic Adjustment ◽  
Twisted Intramolecular Charge Transfer

Dynamic adjustment of emission behaviours by controlling the extent of twisted intramolecular charge transfer character in excited state.

Magnetic properties of new charge-transfer complexes based on manganese porphyrins

1997 ◽  
Vol 90 (3) ◽  
pp. 407-413
Author(s):  
MARC KELEMEN ◽  
CHRISTOPH WACHTER ◽  
HUBERT WINTER ◽  
ELMAR DORMANN ◽  
RUDOLF GOMPPER ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Charge Transfer ◽  
Charge Transfer Complexes ◽  
Manganese Porphyrins

Theoretical characterization of long-range interactions in the Ne+ (2P) + H2(1σ+g) charge-transfer states

1998 ◽  
Vol 93 (2) ◽  
pp. 229-240 ◽  
Author(s):  
M.F. FALCETTA ◽  
P.E. SISKA
Keyword(s):  
Charge Transfer ◽  
Long Range ◽  
Long Range Interactions ◽  
Theoretical Characterization
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